ID: ALA5219200

Max Phase: Preclinical

Molecular Formula: C46H71NO10

Molecular Weight: 798.07

Representations

Canonical SMILES:  CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@H]2CC[C@H](O)CC2)C/C=C(\C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

Standard InChI:  InChI=1S/C46H71NO10/c1-29-13-9-8-10-14-31(3)42(55-7)27-37-22-17-34(6)46(54,57-37)43(51)44(52)47-24-12-11-15-38(47)45(53)56-41(33(5)26-35-18-20-36(48)21-19-35)23-16-30(2)39(49)28-40(50)32(4)25-29/h8-10,13-14,16,29,32-39,41-42,48-49,54H,11-12,15,17-28H2,1-7H3/b10-8+,13-9+,30-16+,31-14+/t29-,32-,33-,34-,35-,36-,37+,38+,39+,41?,42-,46-/m1/s1

Standard InChI Key:  IFWSWIJXIMMFIW-FTDVAUEYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 798.07

Molecular Weight (Monoisotopic): 797.5078

AlogP: 6.73

#Rotatable Bonds: 4

Polar Surface Area: 159.90

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 7.55

CX LogD: 7.54

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.16

Np Likeness Score: 1.83

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature